Chem. J. Chinese Universities ›› 1985, Vol. 6 ›› Issue (4): 363.
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Guan Daren1, Han Yingjian2, Deng Conghao1
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Abstract: Anew method is proposed for determining boundary condition on model for covalentsolid state cluster simulations, based on the relaxation of the boundary atoms ofthe cluster. Calculations for this model by CNDO/2 method for an adsorption problemof water on the surface of silica gel, yields satisfactory results compared with thedata of the other.
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Guan Daren, Han Yingjian, Deng Conghao. A New Method of Choosing Boundary Condition on Cluster for Covalent Solid State Simulations[J]. Chem. J. Chinese Universities, 1985, 6(4): 363.
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http://www.cjcu.jlu.edu.cn/EN/Y1985/V6/I4/363